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Remove redundant thermo consistency tests
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@speth @ischoegl
speth authored and ischoegl committed Jun 10, 2022
1 parent 17d5da1 commit c9c7225
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Showing 5 changed files with 0 additions and 405 deletions.
22 changes: 0 additions & 22 deletions test/thermo/BinarySolutionTabulatedThermo_Test.cpp
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Expand Up @@ -22,12 +22,6 @@ class BinarySolutionTabulatedThermo_Test : public testing::Test
std::unique_ptr<ThermoPhase> test_phase;
};

TEST_F(BinarySolutionTabulatedThermo_Test,construct_from_yaml)
{
BinarySolutionTabulatedThermo* BinarySolutionTabulatedThermo_phase = dynamic_cast<BinarySolutionTabulatedThermo*>(test_phase.get());
EXPECT_TRUE(BinarySolutionTabulatedThermo_phase != NULL);
}

TEST_F(BinarySolutionTabulatedThermo_Test,interp_h)
{
test_phase->setState_TP(298.15, 101325.);
Expand Down Expand Up @@ -121,22 +115,6 @@ TEST_F(BinarySolutionTabulatedThermo_Test,chem_potentials)
}


TEST_F(BinarySolutionTabulatedThermo_Test,mole_fractions)
{
test_phase->setState_TP(298.15,101325.);
double xmin = 0.10;
double xmax = 0.75;
int numSteps= 9;
double dx = (xmax-xmin)/(numSteps-1);
vector_fp molefracs(2);
for (int i = 0; i < numSteps; ++i)
{
set_defect_X(xmin + i*dx);
test_phase->getMoleFractions(&molefracs[0]);
EXPECT_NEAR(xmin + i*dx, molefracs[0], 1.e-6);
}
}

TEST_F(BinarySolutionTabulatedThermo_Test,partialMolarEntropies)
{
test_phase->setState_TP(298.15,101325.);
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45 changes: 0 additions & 45 deletions test/thermo/MaskellSolidSolnPhase_Test.cpp
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Expand Up @@ -81,58 +81,13 @@ TEST_F(MaskellSolidSolnPhase_Test, partialMolarVolumes)
EXPECT_EQ(0.01, pmv[1]);
}

TEST_F(MaskellSolidSolnPhase_Test, activityCoeffs)
{
setup("MaskellSolidSolnPhase_valid.yaml");
test_phase->setState_TP(298., 1.);
set_r(0.5);

// Test that mu0 + RT log(activityCoeff * MoleFrac) == mu
const double RT = GasConstant * 298.;
vector_fp mu0(2);
vector_fp activityCoeffs(2);
vector_fp chemPotentials(2);
for(int i=0; i < 9; ++i)
{
const double r = 0.1 * (i+1);
set_r(r);
test_phase->getChemPotentials(&chemPotentials[0]);
test_phase->getActivityCoefficients(&activityCoeffs[0]);
test_phase->getStandardChemPotentials(&mu0[0]);
EXPECT_NEAR(chemPotentials[0], mu0[0] + RT*std::log(activityCoeffs[0] * r), 1.e-6);
EXPECT_NEAR(chemPotentials[1], mu0[1] + RT*std::log(activityCoeffs[1] * (1-r)), 1.e-6);
}
}

TEST_F(MaskellSolidSolnPhase_Test, standardConcentrations)
{
setup("MaskellSolidSolnPhase_valid.yaml");
EXPECT_DOUBLE_EQ(1.0, test_phase->standardConcentration(0));
EXPECT_DOUBLE_EQ(1.0, test_phase->standardConcentration(1));
}

TEST_F(MaskellSolidSolnPhase_Test, activityConcentrations)
{
setup("MaskellSolidSolnPhase_valid.yaml");

// Check to make sure activityConcentration_i == standardConcentration_i * gamma_i * X_i
vector_fp standardConcs(2);
vector_fp activityCoeffs(2);
vector_fp activityConcentrations(2);
for(int i=0; i < 9; ++i)
{
const double r = 0.1 * (i+1);
set_r(r);
test_phase->getActivityCoefficients(&activityCoeffs[0]);
standardConcs[0] = test_phase->standardConcentration(0);
standardConcs[1] = test_phase->standardConcentration(1);
test_phase->getActivityConcentrations(&activityConcentrations[0]);

EXPECT_NEAR(standardConcs[0] * r * activityCoeffs[0], activityConcentrations[0], 1.e-6);
EXPECT_NEAR(standardConcs[1] * (1-r) * activityCoeffs[1], activityConcentrations[1], 1.e-6);
}
}

TEST_F(MaskellSolidSolnPhase_Test, fromScratch) {
auto sH = make_shared<Species>("H(s)", parseCompString("H:1 He:2"));
double coeffs1[] = {1.0, 0.0, 0.0, 0.0};
Expand Down
203 changes: 0 additions & 203 deletions test/thermo/PengRobinson_Test.cpp
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Expand Up @@ -24,12 +24,6 @@ class PengRobinson_Test : public testing::Test
std::unique_ptr<ThermoPhase> test_phase;
};

TEST_F(PengRobinson_Test, construct_from_yaml)
{
PengRobinson* peng_robinson_phase = dynamic_cast<PengRobinson*>(test_phase.get());
EXPECT_TRUE(peng_robinson_phase != NULL);
}

TEST_F(PengRobinson_Test, chem_potentials)
{
test_phase->setState_TP(298.15, 101325.);
Expand Down Expand Up @@ -63,58 +57,6 @@ TEST_F(PengRobinson_Test, chem_potentials)
}
}

TEST_F(PengRobinson_Test, chemPotentials_RT)
{
double T = 410.0;
test_phase->setState_TP(T, 130 * OneAtm);

// Test that chemPotentials_RT*RT = chemPotentials
const double RT = GasConstant * T;
vector_fp mu(7);
vector_fp mu_RT(7);
double xmin = 0.6;
double xmax = 0.9;
int numSteps = 9;
double dx = (xmax-xmin)/(numSteps-1);

for(int i=0; i < numSteps; ++i)
{
const double r = xmin + i*dx;
set_r(r);
test_phase->getChemPotentials(&mu[0]);
test_phase->getChemPotentials_RT(&mu_RT[0]);
EXPECT_NEAR(mu[0], mu_RT[0]*RT, 1.e-6);
EXPECT_NEAR(mu[2], mu_RT[2]*RT, 1.e-6);
}
}

TEST_F(PengRobinson_Test, activityCoeffs)
{
double T = 330.0;
test_phase->setState_TP(T, 120 * OneAtm);

// Test that mu0 + RT log(activityCoeff * MoleFrac) == mu
const double RT = GasConstant * T;
vector_fp mu0(7);
vector_fp activityCoeffs(7);
vector_fp chemPotentials(7);
double xmin = 0.6;
double xmax = 0.9;
int numSteps = 9;
double dx = (xmax-xmin)/(numSteps-1);

for(int i=0; i < numSteps; ++i)
{
const double r = xmin + i*dx;
set_r(r);
test_phase->getChemPotentials(&chemPotentials[0]);
test_phase->getActivityCoefficients(&activityCoeffs[0]);
test_phase->getStandardChemPotentials(&mu0[0]);
EXPECT_NEAR(chemPotentials[0], mu0[0] + RT*std::log(activityCoeffs[0] * r), 1.e-6);
EXPECT_NEAR(chemPotentials[2], mu0[2] + RT*std::log(activityCoeffs[2] * (1-r)), 1.e-6);
}
}

TEST_F(PengRobinson_Test, standardConcentrations)
{
EXPECT_DOUBLE_EQ(test_phase->pressure()/(test_phase->temperature()*GasConstant),
Expand All @@ -123,32 +65,6 @@ TEST_F(PengRobinson_Test, standardConcentrations)
test_phase->standardConcentration(1));
}

TEST_F(PengRobinson_Test, activityConcentrations)
{
// Check to make sure activityConcentration_i == standardConcentration_i * gamma_i * X_i
vector_fp standardConcs(7);
vector_fp activityCoeffs(7);
vector_fp activityConcentrations(7);
double xmin = 0.6;
double xmax = 0.9;
int numSteps = 9;
double dx = (xmax-xmin)/(numSteps-1);
test_phase->setState_TP(350, 100 * OneAtm);

for(int i=0; i < numSteps; ++i)
{
const double r = xmin + i*dx;
set_r(r);
test_phase->getActivityCoefficients(&activityCoeffs[0]);
standardConcs[0] = test_phase->standardConcentration(0);
standardConcs[2] = test_phase->standardConcentration(2);
test_phase->getActivityConcentrations(&activityConcentrations[0]);

EXPECT_NEAR(standardConcs[0] * r * activityCoeffs[0], activityConcentrations[0], 1.e-6);
EXPECT_NEAR(standardConcs[2] * (1-r) * activityCoeffs[2], activityConcentrations[2], 1.e-6);
}
}

TEST_F(PengRobinson_Test, setTP)
{
// Check to make sure that the phase diagram is accurately reproduced for a few select isobars
Expand Down Expand Up @@ -234,78 +150,6 @@ TEST_F(PengRobinson_Test, getPressure)
}
}

TEST_F(PengRobinson_Test, gibbsEnergy)
{
// Test that g == h - T*s
const double T = 360.;
double xmin = 0.6;
double xmax = 0.9;
int numSteps = 9;
double dx = (xmax - xmin) / (numSteps - 1);
double gibbs_theoretical;

for (int i = 0; i < numSteps; ++i)
{
const double r = xmin + i * dx;
test_phase->setState_TP(T, 150e5);
set_r(r);
gibbs_theoretical = test_phase->enthalpy_mole() - T * (test_phase->entropy_mole());
EXPECT_NEAR(test_phase->gibbs_mole(), gibbs_theoretical, 1.e-6);
}
}

TEST_F(PengRobinson_Test, totalEnthalpy)
{
// Test that hbar = \sum (h_k*x_k)
double hbar, sum = 0.0;
vector_fp partialEnthalpies(7);
vector_fp moleFractions(7);
double xmin = 0.6;
double xmax = 0.9;
int numSteps = 9;
double dx = (xmax - xmin) / (numSteps - 1);

for (int i = 0; i < numSteps; ++i)
{
sum = 0.0;
const double r = xmin + i * dx;
test_phase->setState_TP(430., 120e5);
set_r(r);
hbar = test_phase->enthalpy_mole();
test_phase->getMoleFractions(&moleFractions[0]);
test_phase->getPartialMolarEnthalpies(&partialEnthalpies[0]);
for (int k = 0; k < 7; k++)
{
sum += moleFractions[k] * partialEnthalpies[k];
}
EXPECT_NEAR(hbar, sum, 1.e-6);
}
}

TEST_F(PengRobinson_Test, cpValidate)
{
// Test that cp = dH/dT at constant pressure using finite difference method

double p = 200e5;
double Tmin = 298;
int numSteps = 20;
double dT = 1e-4;
test_phase->setMoleFractionsByName("CO2: 0.7, H2O: 0.1, H2: 0.2");

for (int i = 0; i < numSteps; ++i) {
const double T = Tmin + 10 * i;
test_phase->setState_TP(T - dT, p);
double h1 = test_phase->enthalpy_mole(); // J/kmol
test_phase->setState_TP(T, p);
double cp = test_phase->cp_mole(); // unit is J/kmol/K
test_phase->setState_TP(T + dT, p);
double h2 = test_phase->enthalpy_mole();

double dh_dT = (h2 - h1) / (2 * dT);
EXPECT_NEAR(cp, dh_dT, 1e-6 * cp);
}
}

TEST_F(PengRobinson_Test, CoolPropValidate)
{
// Validate the P-R EoS in Cantera with P-R EoS from CoolProp
Expand Down Expand Up @@ -335,53 +179,6 @@ TEST_F(PengRobinson_Test, CoolPropValidate)
}
}

TEST_F(PengRobinson_Test, partialMolarPropertyIdentities)
{
// unique_ptr<ThermoPhase> phase(newPhase("co2_PR_example.yaml"));
vector_fp hk(test_phase->nSpecies());
vector_fp uk(test_phase->nSpecies());
vector_fp sk(test_phase->nSpecies());
vector_fp gk(test_phase->nSpecies());
vector_fp vk(test_phase->nSpecies());
vector_fp X(test_phase->nSpecies());

test_phase->setMoleFractionsByName("CO2: 0.7, H2O: 0.1, H2: 0.2");
test_phase->getMoleFractions(X.data());
double P = 100 * OneAtm;

for (int i = 0; i < 5; i++) {
double T = 300 + i*60;
test_phase->setState_TP(T, P);
test_phase->getPartialMolarEnthalpies(hk.data());
test_phase->getPartialMolarIntEnergies(uk.data());
test_phase->getPartialMolarEntropies(sk.data());
test_phase->getChemPotentials(gk.data());
test_phase->getPartialMolarVolumes(vk.data());

double h_mix = test_phase->enthalpy_mole();
double u_mix = test_phase->intEnergy_mole();
double s_mix = test_phase->entropy_mole();
double g_mix = test_phase->gibbs_mole();
double v_mix = test_phase->molarVolume();

double h = dot(X.begin(), X.end(), hk.begin());
EXPECT_NEAR(h, h_mix, 1e-11 * std::abs(h_mix));
double u = dot(X.begin(), X.end(), uk.begin());
EXPECT_NEAR(u, u_mix, 1e-11 * std::abs(u_mix));
double s = dot(X.begin(), X.end(), sk.begin());
EXPECT_NEAR(s, s_mix, 1e-11 * std::abs(s_mix));
double g = dot(X.begin(), X.end(), gk.begin());
EXPECT_NEAR(g, g_mix, 1e-11 * std::abs(g_mix));
double v = dot(X.begin(), X.end(), vk.begin());
EXPECT_NEAR(v, v_mix, 1e-11 * std::abs(v_mix));

for (size_t k = 0; k < test_phase->nSpecies(); k++) {
EXPECT_NEAR(uk[k] + P * vk[k], hk[k], 1e-11 * std::abs(h_mix));
EXPECT_NEAR(hk[k] - T * sk[k], gk[k], 1e-11 * std::abs(g_mix));
}
}
}

TEST(PengRobinson, lookupSpeciesProperties)
{
AnyMap phase_def = AnyMap::fromYamlString(
Expand Down

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